8-chloro-2-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 721081
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: c12c(c(cc(n1)CNCCCn1ncc(c1)C)O)cccc2Cl
• Canonical SMILES: Cc1cnn(c1)CCCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H19ClN4O/c1-12-9-20-22(11-12)7-3-6-19-10-13-8-16(23)14-4-2-5-15(18)17(14)21-13/h2,4-5,8-9,11,19H,3,6-7,10H2,1H3,(H,21,23)
• InChIKey: PNMPPWKEAVURGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[3-(4-methylpyrazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19711389
• LogD (pH = 7.4): 1.9106822
• Log P: 2.7411373
• Molar Refractivity: 102.3898 cm^3
• Polarizability: 36.408337 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.19
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6